(1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine

C18H29NO — CID 11905311

IUPAC(1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine
SMILESCc1ccc(OCCN[C@H]2CCC[C@@H](C)[C@@H]2C)c(C)c1
InChIInChI=1S/C18H29NO/c1-13-8-9-18(15(3)12-13)20-11-10-19-17-7-5-6-14(2)16(17)4/h8-9,12,14,16-17,19H,5-7,10-11H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyAEZWPUKAYATQGE-PVAVHDDUSA-N
MW275.44 g/mol
LogP4.10
Rot. Bonds5

About (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine

(1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine (PubChem CID 11905311) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine
PubChem CID11905311
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name(1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine
SMILESCc1ccc(OCCN[C@H]2CCC[C@@H](C)[C@@H]2C)c(C)c1
InChIInChI=1S/C18H29NO/c1-13-8-9-18(15(3)12-13)20-11-10-19-17-7-5-6-14(2)16(17)4/h8-9,12,14,16-17,19H,5-7,10-11H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyAEZWPUKAYATQGE-PVAVHDDUSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylcyclohexan-1-amine
CID 63506584
[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium
CID 6594061
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 11917022
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]-2-methylcyclohexan-1-amine
CID 63506543
trans-(1R,2R)-2-[2-(2,3,5-trimethylphenoxy)ethylamino]cyclohexan-1-ol
CID 162647736
1-cycloheptyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973665
3-(2,4-dimethylphenoxy)-N-ethylpropan-1-amine
CID 29015412
2,3-dimethyl-N-(2-propoxyethyl)cyclohexan-1-amine
CID 106451456
N-[2-(2,4-dimethylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796641
N-[2-(2-methoxy-4-methylphenoxy)ethyl]cycloheptanamine
CID 62571722
3-[2-(2,5-dimethylphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63043519

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine?
The IUPAC name of (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine (CID 11905311) is (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine?
The canonical SMILES for (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine is Cc1ccc(OCCN[C@H]2CCC[C@@H](C)[C@@H]2C)c(C)c1.
What is the InChIKey of (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine?
The InChIKey is AEZWPUKAYATQGE-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H29NO/c1-13-8-9-18(15(3)12-13)20-11-10-19-17-7-5-6-14(2)16(17)4/h8-9,12,14,16-17,19H,5-7,10-11H2,1-4H3/t14-,16+,17+/m1/s1.
What are the key properties of (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine?
(1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 11905311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).